The dataset is downloadable as a gzipped tar file (.tgz). To extract the files run
```
tar -zxvf FeF3_DFT_data.tgz
```
 
To rerun the DFT calculations in this dataset the appropriate pseudopotentials are needed. These are not included in this dataset due to the VASP license conditions. Each calculation directory contains a corresponding `POTCAR.spec` file that specifies the pseudopotentials used. These calculations use pseudopotentials from the VASP 5.4 set.
 
The data analysis workflow has the following Python package requirements:

  - vasppy;
  - snakemake;
  - pymatgen.